2-bromo-1-(3,5-dimethylpiperidin-1-yl)butan-1-one

• ChemBase ID: 35570
• Molecular Formular: C11H20BrNO
• Molecular Mass: 262.1866
• Monoisotopic Mass: 261.07282627
• SMILES: N1(C(=O)C(Br)CC)CC(CC(C1)C)C
• Canonical SMILES: CCC(C(=O)N1CC(C)CC(C1)C)Br
• InChI: InChI=1S/C11H20BrNO/c1-4-10(12)11(14)13-6-8(2)5-9(3)7-13/h8-10H,4-7H2,1-3H3
• InChIKey: POXJTHPOIZHMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
• Synonyms: 1-(2-Bromobutanoyl)-3,5-dimethylpiperidine

Database IDs

• MDL Number: MFCD03030374
• PubChem SID: 160998877
• PubChem CID: 25219715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8115013
• LogD (pH = 7.4): 2.8115013
• Log P: 2.8115013
• Molar Refractivity: 62.0991 cm^3
• Polarizability: 24.168564 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false